carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium

C126H187FN18O32 — CID 167674173

About carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium

carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 167674173) has the molecular formula C126H187FN18O32 and a molecular weight of 2484.97 g/mol. Its IUPAC name is carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 167674173
• Molecular Formula: C126H187FN18O32
• Molecular Weight: 2484.97 g/mol
• Exact Mass: 2483.35
• IUPAC Name: carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCCCN(Cc5ccc(cc5)CCNC(=O)[C@]5(C)CCCN5C2=O)C(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCCOCC[N+](C)(C)CCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-]
• InChI: InChI=1S/C125H183FN18O32.CH3/c1-84-115(157)138-101(78-131-105(148)51-62-170-66-67-173-65-61-144(4,5)60-26-30-93(146)81-174-70-68-172-64-55-128-109(152)82-175-71-69-171-63-54-127-104(147)45-42-96(122(164)165)134-108(151)46-43-97(123(166)167)133-106(149)31-21-17-15-13-11-9-7-8-10-12-14-16-18-22-32-112(155)156)117(159)135-98-74-89-28-25-29-90(72-89)77-130-110(153)83-176-103-50-59-142-114(103)119(161)139-113(85(2)145)118(160)137-99(73-87-37-40-94(169-6)41-38-87)121(163)143-58-27-52-125(143,3)124(168)129-53-49-86-33-35-88(36-34-86)79-141(111(154)48-47-107(150)132-84)57-24-20-19-23-56-140-80-91(75-100(120(142)162)136-116(98)158)95-76-92(126)39-44-102(95)140;/h25,28-29,33-41,44,72,76,80,84-85,96-101,103,113-114,145H,7-24,26-27,30-32,42-43,45-71,73-75,77-79,81-83H2,1-6H3,(H15-,127,128,129,130,131,132,133,134,135,136,137,138,139,147,148,149,150,151,152,153,155,156,157,158,159,160,161,164,165,166,167,168);1H3/q;-1/p+1/t84-,85+,96-,97-,98-,99-,100-,101+,103-,113-,114-,125-;/m0./s1
• InChIKey: UOODJYCAEHHJNP-HNULKVNMSA-O
• XLogP: 4.92
• TPSA: 667.20 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 62
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2484.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium (CID 167674173) is carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCCCN(Cc5ccc(cc5)CCNC(=O)[C@]5(C)CCCN5C2=O)C(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCCOCC[N+](C)(C)CCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-].

What is the InChIKey of carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

The InChIKey is UOODJYCAEHHJNP-HNULKVNMSA-O. The full InChI is InChI=1S/C125H183FN18O32.CH3/c1-84-115(157)138-101(78-131-105(148)51-62-170-66-67-173-65-61-144(4,5)60-26-30-93(146)81-174-70-68-172-64-55-128-109(152)82-175-71-69-171-63-54-127-104(147)45-42-96(122(164)165)134-108(151)46-43-97(123(166)167)133-106(149)31-21-17-15-13-11-9-7-8-10-12-14-16-18-22-32-112(155)156)117(159)135-98-74-89-28-25-29-90(72-89)77-130-110(153)83-176-103-50-59-142-114(103)119(161)139-113(85(2)145)118(160)137-99(73-87-37-40-94(169-6)41-38-87)121(163)143-58-27-52-125(143,3)124(168)129-53-49-86-33-35-88(36-34-86)79-141(111(154)48-47-107(150)132-84)57-24-20-19-23-56-140-80-91(75-100(120(142)162)136-116(98)158)95-76-92(126)39-44-102(95)140;/h25,28-29,33-41,44,72,76,80,84-85,96-101,103,113-114,145H,7-24,26-27,30-32,42-43,45-71,73-75,77-79,81-83H2,1-6H3,(H15-,127,128,129,130,131,132,133,134,135,136,137,138,139,147,148,149,150,151,152,153,155,156,157,158,159,160,161,164,165,166,167,168);1H3/q;-1/p+1/t84-,85+,96-,97-,98-,99-,100-,101+,103-,113-,114-,125-;/m0./s1.

What are the key properties of carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 2484.97 g/mol, XLogP of 4.92, 62 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 167674173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).